2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide

C21H24N6O2S — CID 59548828

IUPAC2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3nccs3)CC2)n1
InChIInChI=1S/C21H24N6O2S/c1-15-13-16(2)27(24-15)14-19(28)26-10-8-25(9-11-26)18-6-4-3-5-17(18)20(29)23-21-22-7-12-30-21/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,23,29)
InChIKeyPUELRJVGJNBBQY-UHFFFAOYSA-N
MW424.53 g/mol
LogP2.56
Rot. Bonds5

About 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide

2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 59548828) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID59548828
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide
SMILESCc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3nccs3)CC2)n1
InChIInChI=1S/C21H24N6O2S/c1-15-13-16(2)27(24-15)14-19(28)26-10-8-25(9-11-26)18-6-4-3-5-17(18)20(29)23-21-22-7-12-30-21/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,23,29)
InChIKeyPUELRJVGJNBBQY-UHFFFAOYSA-N
XLogP2.56
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 59548828) is 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide is Cc1cc(C)n(CC(=O)N2CCN(c3ccccc3C(=O)Nc3nccs3)CC2)n1.
What is the InChIKey of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is PUELRJVGJNBBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-15-13-16(2)27(24-15)14-19(28)26-10-8-25(9-11-26)18-6-4-3-5-17(18)20(29)23-21-22-7-12-30-21/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,23,29).
What are the key properties of 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide?
2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 424.53 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 59548828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).